Found 30 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50421639
(CHEMBL2110195)Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124117
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6-/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124112
((E)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,...)Show SMILES CC(C)(C)C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50421639
(CHEMBL2110195)Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124114
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H19Cl2N3O5S/c1-12(28)27-11-33-10-18(27)20(29)26-17(22(31)32)9-13-5-7-14(8-6-13)25-21(30)19-15(23)3-2-4-16(19)24/h2-9,18H,10-11H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b17-9-/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124107
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H13Cl3N4O4/c22-14-9-25-10-15(23)17(14)20(30)27-12-5-3-11(4-6-12)8-16(21(31)32)28-19(29)13-2-1-7-26-18(13)24/h1-10H,(H,27,30)(H,28,29)(H,31,32)/b16-8- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124117
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6-/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124116
(2-(2-Chloro-pyridin-3-yl)-8-[(3,5-dichloro-pyridin...)Show SMILES OC(=O)C1=NC(=Nc2cc(NC(=O)c3c(Cl)cncc3Cl)ccc2C1)c1cccnc1Cl |c:5,t:3| Show InChI InChI=1S/C21H12Cl3N5O3/c22-13-8-25-9-14(23)17(13)20(30)27-11-4-3-10-6-16(21(31)32)29-19(28-15(10)7-11)12-2-1-5-26-18(12)24/h1-5,7-9H,6H2,(H,27,30)(H,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124115
((E)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6+/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124111
((E)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H13Cl3N4O4/c22-14-9-25-10-15(23)17(14)20(30)27-12-5-3-11(4-6-12)8-16(21(31)32)28-19(29)13-2-1-7-26-18(13)24/h1-10H,(H,27,30)(H,28,29)(H,31,32)/b16-8+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124107
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H13Cl3N4O4/c22-14-9-25-10-15(23)17(14)20(30)27-12-5-3-11(4-6-12)8-16(21(31)32)28-19(29)13-2-1-7-26-18(13)24/h1-10H,(H,27,30)(H,28,29)(H,31,32)/b16-8- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124112
((E)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,...)Show SMILES CC(C)(C)C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124109
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-[4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(OCc2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H14Cl3N3O4/c22-16-9-25-10-17(23)15(16)11-31-13-5-3-12(4-6-13)8-18(21(29)30)27-20(28)14-2-1-7-26-19(14)24/h1-10H,11H2,(H,27,28)(H,29,30)/b18-8- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124114
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H19Cl2N3O5S/c1-12(28)27-11-33-10-18(27)20(29)26-17(22(31)32)9-13-5-7-14(8-6-13)25-21(30)19-15(23)3-2-4-16(19)24/h2-9,18H,10-11H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b17-9-/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124115
((E)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6+/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124106
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-[4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 Show InChI InChI=1S/C22H15Cl3N2O4/c23-17-4-1-5-18(24)16(17)12-31-14-8-6-13(7-9-14)11-19(22(29)30)27-21(28)15-3-2-10-26-20(15)25/h1-11H,12H2,(H,27,28)(H,29,30)/b19-11- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124108
((E)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H19Cl2N3O5S/c1-12(28)27-11-33-10-18(27)20(29)26-17(22(31)32)9-13-5-7-14(8-6-13)25-21(30)19-15(23)3-2-4-16(19)24/h2-9,18H,10-11H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b17-9+/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124116
(2-(2-Chloro-pyridin-3-yl)-8-[(3,5-dichloro-pyridin...)Show SMILES OC(=O)C1=NC(=Nc2cc(NC(=O)c3c(Cl)cncc3Cl)ccc2C1)c1cccnc1Cl |c:5,t:3| Show InChI InChI=1S/C21H12Cl3N5O3/c22-13-8-25-9-14(23)17(13)20(30)27-11-4-3-10-6-16(21(31)32)29-19(28-15(10)7-11)12-2-1-5-26-18(12)24/h1-5,7-9H,6H2,(H,27,30)(H,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 410 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124113
((E)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@H]1C(=O)N\C(=C\c1ccc(OCc2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C22H22N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-11,20H,12-14H2,1H3,(H,23,26)(H,27,28)/b19-11+/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124105
((Z)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@H]1C(=O)N\C(=C/c1ccc(OCc2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C22H22N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-11,20H,12-14H2,1H3,(H,23,26)(H,27,28)/b19-11-/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124110
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9-/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124110
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9-/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124106
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-[4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1 Show InChI InChI=1S/C22H15Cl3N2O4/c23-17-4-1-5-18(24)16(17)12-31-14-8-6-13(7-9-14)11-19(22(29)30)27-21(28)15-3-2-10-26-20(15)25/h1-11H,12H2,(H,27,28)(H,29,30)/b19-11- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124118
((E)-2-[(3-Acetyl-thiazolidine-4-carbonyl)-amino]-3...)Show SMILES CC(=O)N1CSCC1C(=O)N\C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124111
((E)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H13Cl3N4O4/c22-14-9-25-10-15(23)17(14)20(30)27-12-5-3-11(4-6-12)8-16(21(31)32)28-19(29)13-2-1-7-26-18(13)24/h1-10H,(H,27,30)(H,28,29)(H,31,32)/b16-8+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124109
((Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-[4-...)Show SMILES OC(=O)C(\NC(=O)c1cccnc1Cl)=C\c1ccc(OCc2c(Cl)cncc2Cl)cc1 Show InChI InChI=1S/C21H14Cl3N3O4/c22-16-9-25-10-17(23)15(16)11-31-13-5-3-12(4-6-13)8-18(21(29)30)27-20(28)14-2-1-7-26-19(14)24/h1-10H,11H2,(H,27,28)(H,29,30)/b18-8- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124113
((E)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@H]1C(=O)N\C(=C\c1ccc(OCc2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C22H22N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-11,20H,12-14H2,1H3,(H,23,26)(H,27,28)/b19-11+/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124108
((E)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H19Cl2N3O5S/c1-12(28)27-11-33-10-18(27)20(29)26-17(22(31)32)9-13-5-7-14(8-6-13)25-21(30)19-15(23)3-2-4-16(19)24/h2-9,18H,10-11H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b17-9+/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124105
((Z)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES CC(=O)N1CSC[C@H]1C(=O)N\C(=C/c1ccc(OCc2ccccc2)cc1)C(O)=O Show InChI InChI=1S/C22H22N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-11,20H,12-14H2,1H3,(H,23,26)(H,27,28)/b19-11-/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50124118
((E)-2-[(3-Acetyl-thiazolidine-4-carbonyl)-amino]-3...)Show SMILES CC(=O)N1CSCC1C(=O)N\C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C22H20Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-9,20H,10-12H2,1H3,(H,25,28)(H,29,30)/b19-9+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Celltech R&D Ltd
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 to VCAM-1 binding |
Bioorg Med Chem Lett 13: 805-8 (2003)
BindingDB Entry DOI: 10.7270/Q25M670J |
More data for this
Ligand-Target Pair | |
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